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1330249-25-6 molecular structure
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3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-7-hydroxy-4-oxo-4H-chromen-5-yl acetate

ChemBase ID: 159280
Molecular Formular: C23H26O6Si
Molecular Mass: 426.53444
Monoisotopic Mass: 426.14986508
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)occ(c2=O)c1ccc(cc1)O[Si](C(C)(C)C)(C)C)OC(=O)C)O
Canonical SMILES:
CC(=O)Oc1cc(O)cc2c1c(=O)c(co2)c1ccc(cc1)O[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C23H26O6Si/c1-14(24)28-20-12-16(25)11-19-21(20)22(26)18(13-27-19)15-7-9-17(10-8-15)29-30(5,6)23(2,3)4/h7-13,25H,1-6H3
InChIKey:
CKOSWKPQHZOZFX-UHFFFAOYSA-N

Cite this record

CBID:159280 http://www.chembase.cn/molecule-159280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-7-hydroxy-4-oxo-4H-chromen-5-yl acetate
IUPAC Traditional name
3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-7-hydroxy-4-oxochromen-5-yl acetate
Synonyms
6-(Acetyloxy)-7-hydroxy-3-(4-tert-butyldimethylsilyloxyphenyl)-4H-1-benzopyran-4-one
5-O-Acetyl-4'-O-tert-butyldimethylsilyl Genistein
CAS Number
1330249-25-6
PubChem SID
162253415
PubChem CID
71312892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A177740 external link Add to cart
PubChem 71312892 external link
Data Source Data ID Price
TRC
A177740 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.1185484  H Acceptors
H Donor LogD (pH = 5.5) 4.7126107 
LogD (pH = 7.4) 3.5235684  Log P 4.806 
Molar Refractivity 110.6825 cm3 Polarizability 44.974255 Å3
Polar Surface Area 82.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Colourless Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A177740 external link
Protected Genistein.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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